6-[(2E)-2-Buten-2-Yl]-2,4,7-Trichloro-3-Hydroxy-8-Methoxy-1,9-Dimethyl-11H-Dibenzo[b,e][1,4]Dioxepin-11-One
[CAS# 10089-10-8]

Identification

• Name: 6-[(2E)-2-Buten-2-Yl]-2,4,7-Trichloro-3-Hydroxy-8-Methoxy-1,9-Dimethyl-11H-Dibenzo[b,e][1,4]Dioxepin-11-One
• Synonyms: 11H-Dibenzo(b,e)(1,4)dioxepin-11-one, 2,4,6(or 2,4,7)-trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-7(or 6)-(1-methyl-1-propenyl)-; nidulin; O-Methylustin
• Molecular Formula: C₂₀H₁₇Cl₃O₅
• Molecular Weight: 443.70
• CAS Registry Number: 10089-10-8
• SMILES: Clc1c(OC)c(c2OC(=O)c3c(c(Cl)c(O)c(Cl)c3Oc2c1/C(=C/C)C)C)C
• InChI: 1S/C20H17Cl3O5/c1-6-7(2)10-13(22)16(26-5)9(4)17-19(10)27-18-11(20(25)28-17)8(3)12(21)15(24)14(18)23/h6,24H,1-5H3/b7-6+
• InChIKey: FSINAZMQWFDQSD-VOTSOKGWSA-N

Properties

• Density: 1.413g/cm³ (Cal.)
• Boiling point: 601.943°C at 760 mmHg (Cal.)
• Flash point: 317.844°C (Cal.)
• Refractive index: 1.612 (Cal.)

References

• (1): Thammarat Aree, Sanya Surerum, Nattaya Ngamrojanavanich and Prasat Kittakoop . (E)-2,4,7-Trichloro-3-hydroxy-8-methoxy-1,9-dimethyl-6-(1-methyl-1-propenyl)-11H-dibenzo[b,e][1,4]dioxepin-11-one monohydrate (nidulin monohydrate) , Acta Cryst (2009). E65, o2470-o2471 Â Â